(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoylamino]-3-phenylpropanoic acid;dihydrochloride

C27H46Cl2N10O6 — CID 175667376

About (2S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoylamino]-3-phenylpropanoic acid;dihydrochloride

(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoylamino]-3-phenylpropanoic acid;dihydrochloride (PubChem CID 175667376) has the molecular formula C27H46Cl2N10O6 and a molecular weight of 677.64 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoylamino]-3-phenylpropanoic acid;dihydrochloride.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoylamino]-3-phenylpropanoic acid;dihydrochloride
• PubChem CID: 175667376
• Molecular Formula: C27H46Cl2N10O6
• Molecular Weight: 677.64 g/mol
• Exact Mass: 676.30
• IUPAC Name: (2S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoylamino]-3-phenylpropanoic acid;dihydrochloride
• SMILES: CC(C)[C@@H](C(N)=O)N(C(=O)[C@H](CCCN=C(N)N)NC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C=O)CCCN=C(N)N.Cl.Cl
• InChI: InChI=1S/C27H44N10O6.2ClH/c1-16(2)21(22(28)39)37(18(15-38)10-6-12-33-25(29)30)23(40)19(11-7-13-34-26(31)32)35-27(43)36-20(24(41)42)14-17-8-4-3-5-9-17;;/h3-5,8-9,15-16,18-21H,6-7,10-14H2,1-2H3,(H2,28,39)(H,41,42)(H4,29,30,33)(H4,31,32,34)(H2,35,36,43);2*1H/t18?,19-,20-,21-;;/m0../s1
• InChIKey: GIIPXDJELXIITN-PKGYLJHQSA-N
• XLogP: -0.79
• TPSA: 287.70 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.64
LogP ≤ 5	-0.79
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoylamino]-3-phenylpropanoic acid;dihydrochloride?

The IUPAC name of (2S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoylamino]-3-phenylpropanoic acid;dihydrochloride (CID 175667376) is (2S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoylamino]-3-phenylpropanoic acid;dihydrochloride.

What is the SMILES notation for (2S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoylamino]-3-phenylpropanoic acid;dihydrochloride?

The canonical SMILES for (2S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoylamino]-3-phenylpropanoic acid;dihydrochloride is CC(C)[C@@H](C(N)=O)N(C(=O)[C@H](CCCN=C(N)N)NC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C=O)CCCN=C(N)N.Cl.Cl.

What is the InChIKey of (2S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoylamino]-3-phenylpropanoic acid;dihydrochloride?

The InChIKey is GIIPXDJELXIITN-PKGYLJHQSA-N. The full InChI is InChI=1S/C27H44N10O6.2ClH/c1-16(2)21(22(28)39)37(18(15-38)10-6-12-33-25(29)30)23(40)19(11-7-13-34-26(31)32)35-27(43)36-20(24(41)42)14-17-8-4-3-5-9-17;;/h3-5,8-9,15-16,18-21H,6-7,10-14H2,1-2H3,(H2,28,39)(H,41,42)(H4,29,30,33)(H4,31,32,34)(H2,35,36,43);2*1H/t18?,19-,20-,21-;;/m0../s1.

What are the key properties of (2S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoylamino]-3-phenylpropanoic acid;dihydrochloride?

(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoylamino]-3-phenylpropanoic acid;dihydrochloride has a molecular weight of 677.64 g/mol, XLogP of -0.79, 19 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoylamino]-3-phenylpropanoic acid;dihydrochloride is sourced from PubChem (CID 175667376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).